[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 506816
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C19H19N5O2/c1-23-7-16(19(22-23)15-5-3-2-4-6-15)8-24(9-17-11-25-13-20-17)10-18-12-26-14-21-18/h2-7,11-14H,8-10H2,1H3
• InChIKey: DFLQXAGDHAQWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(1-methyl-3-phenylpyrazol-4-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7793076
• LogD (pH = 7.4): 1.8699639
• Log P: 1.8712511
• 摩尔折射率: 107.8679 cm^3
• 极化性: 38.02824 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.88
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7